2-[15-[(1R,4R)-4-[(E)-15-phenylmethoxypentadec-2-enyl]cyclopent-2-en-1-yl]pentadecoxy]oxane

C47H80O3 — CID 56927136

IUPAC2-[15-[(1R,4R)-4-[(E)-15-phenylmethoxypentadec-2-enyl]cyclopent-2-en-1-yl]pentadecoxy]oxane
SMILESC1=C[C@H](CCCCCCCCCCCCCCCOC2CCCCO2)C[C@H]1C/C=C/CCCCCCCCCCCCOCc1ccccc1
InChIInChI=1S/C47H80O3/c1(5-9-13-17-21-29-39-48-43-46-34-26-23-27-35-46)3-7-11-15-19-24-32-44-37-38-45(42-44)33-25-20-16-12-8-4-2-6-10-14-18-22-30-40-49-47-36-28-31-41-50-47/h19,23-24,26-27,34-35,37-38,44-45,47H,1-18,20-22,25,28-33,36,39-43H2/b24-19+/t44-,45-,47?/m0/s1
InChIKeyZXKRPAAGLJOALV-CZPQQTAGSA-N
MW693.15 g/mol
LogP14.64
Rot. Bonds34

About 2-[15-[(1R,4R)-4-[(E)-15-phenylmethoxypentadec-2-enyl]cyclopent-2-en-1-yl]pentadecoxy]oxane

2-[15-[(1R,4R)-4-[(E)-15-phenylmethoxypentadec-2-enyl]cyclopent-2-en-1-yl]pentadecoxy]oxane (PubChem CID 56927136) has the molecular formula C47H80O3 and a molecular weight of 693.15 g/mol. Its IUPAC name is 2-[15-[(1R,4R)-4-[(E)-15-phenylmethoxypentadec-2-enyl]cyclopent-2-en-1-yl]pentadecoxy]oxane.

Molecular Properties

Compound Name2-[15-[(1R,4R)-4-[(E)-15-phenylmethoxypentadec-2-enyl]cyclopent-2-en-1-yl]pentadecoxy]oxane
PubChem CID56927136
Molecular FormulaC47H80O3
Molecular Weight693.15 g/mol
Exact Mass692.61
IUPAC Name2-[15-[(1R,4R)-4-[(E)-15-phenylmethoxypentadec-2-enyl]cyclopent-2-en-1-yl]pentadecoxy]oxane
SMILESC1=C[C@H](CCCCCCCCCCCCCCCOC2CCCCO2)C[C@H]1C/C=C/CCCCCCCCCCCCOCc1ccccc1
InChIInChI=1S/C47H80O3/c1(5-9-13-17-21-29-39-48-43-46-34-26-23-27-35-46)3-7-11-15-19-24-32-44-37-38-45(42-44)33-25-20-16-12-8-4-2-6-10-14-18-22-30-40-49-47-36-28-31-41-50-47/h19,23-24,26-27,34-35,37-38,44-45,47H,1-18,20-22,25,28-33,36,39-43H2/b24-19+/t44-,45-,47?/m0/s1
InChIKeyZXKRPAAGLJOALV-CZPQQTAGSA-N
XLogP14.64
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.15
LogP ≤ 514.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]oxane
CID 165126969
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]oxane
CID 162640826
11-(oxan-2-yloxy)undec-4-enyl-triphenylphosphanium iodide
CID 175312543
2-[(3S)-3-methyl-8-phenylmethoxyoctoxy]oxane
CID 11977298
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CID 54404919
2-[(Z)-11-diphenylphosphorylundec-7-enoxy]oxane
CID 12790960
3-[(Z)-9-(oxan-2-yloxy)non-3-enyl]pyridine
CID 10851984
5-[(2R)-oxan-2-yl]oxy-1-phenylmethoxypentan-2-ol
CID 67866640
2-[2-(1-phenylmethoxypropan-2-yloxy)ethoxy]oxane
CID 174202600
2-[2-[3-(4-phenylbutoxymethyl)phenyl]ethoxy]oxane
CID 69438064
(2R)-2-[(E)-dodec-5-enoxy]oxane
CID 125486255
(5Z,14Z)-19-(oxan-2-yloxy)nonadeca-5,14-dien-1-ol
CID 153316547

Frequently Asked Questions

What is the IUPAC name of 2-[15-[(1R,4R)-4-[(E)-15-phenylmethoxypentadec-2-enyl]cyclopent-2-en-1-yl]pentadecoxy]oxane?
The IUPAC name of 2-[15-[(1R,4R)-4-[(E)-15-phenylmethoxypentadec-2-enyl]cyclopent-2-en-1-yl]pentadecoxy]oxane (CID 56927136) is 2-[15-[(1R,4R)-4-[(E)-15-phenylmethoxypentadec-2-enyl]cyclopent-2-en-1-yl]pentadecoxy]oxane.
What is the SMILES notation for 2-[15-[(1R,4R)-4-[(E)-15-phenylmethoxypentadec-2-enyl]cyclopent-2-en-1-yl]pentadecoxy]oxane?
The canonical SMILES for 2-[15-[(1R,4R)-4-[(E)-15-phenylmethoxypentadec-2-enyl]cyclopent-2-en-1-yl]pentadecoxy]oxane is C1=C[C@H](CCCCCCCCCCCCCCCOC2CCCCO2)C[C@H]1C/C=C/CCCCCCCCCCCCOCc1ccccc1.
What is the InChIKey of 2-[15-[(1R,4R)-4-[(E)-15-phenylmethoxypentadec-2-enyl]cyclopent-2-en-1-yl]pentadecoxy]oxane?
The InChIKey is ZXKRPAAGLJOALV-CZPQQTAGSA-N. The full InChI is InChI=1S/C47H80O3/c1(5-9-13-17-21-29-39-48-43-46-34-26-23-27-35-46)3-7-11-15-19-24-32-44-37-38-45(42-44)33-25-20-16-12-8-4-2-6-10-14-18-22-30-40-49-47-36-28-31-41-50-47/h19,23-24,26-27,34-35,37-38,44-45,47H,1-18,20-22,25,28-33,36,39-43H2/b24-19+/t44-,45-,47?/m0/s1.
What are the key properties of 2-[15-[(1R,4R)-4-[(E)-15-phenylmethoxypentadec-2-enyl]cyclopent-2-en-1-yl]pentadecoxy]oxane?
2-[15-[(1R,4R)-4-[(E)-15-phenylmethoxypentadec-2-enyl]cyclopent-2-en-1-yl]pentadecoxy]oxane has a molecular weight of 693.15 g/mol, XLogP of 14.64, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[15-[(1R,4R)-4-[(E)-15-phenylmethoxypentadec-2-enyl]cyclopent-2-en-1-yl]pentadecoxy]oxane is sourced from PubChem (CID 56927136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).